GENERAL INFO

Title: 000102952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -689.204274455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2006 2.8787 0.0465 4.3050

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6971 -83.8524 -88.8107 -6.4608 -1.5429 -0.0915

JOB |

Energies

Energy Value Units
SCF Done: -689.204288319 Eh
Zero-point correction 0.209457 Eh
Thermal correction to Energy 0.223770 Eh
Thermal correction to Enthalpy 0.224715 Eh
Thermal correction to Gibbs Free Energy 0.165493 Eh
Sum of electronic and zero-point Energies -688.994832 Eh
Sum of electronic and thermal Energies -688.980518 Eh
Sum of electronic and thermal Enthalpies -688.979574 Eh
Sum of electronic and thermal Free Energies -689.038795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1814 -2.8861 0.2843 4.3049

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9120 -84.1951 -88.7724 -6.1692 1.9414 -0.3912

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